[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

C21H17ClF3N3O5 — CID 55497297

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1
InChIInChI=1S/C21H17ClF3N3O5/c1-11(19(29)27-17-8-5-14(22)9-16(17)21(23,24)25)32-20(30)13-3-6-15(7-4-13)31-10-18-26-12(2)33-28-18/h3-9,11H,10H2,1-2H3,(H,27,29)
InChIKeyNNJSSOWIBZQOIM-UHFFFAOYSA-N
MW483.83 g/mol
LogP4.81
Rot. Bonds7

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 55497297) has the molecular formula C21H17ClF3N3O5 and a molecular weight of 483.83 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
PubChem CID55497297
Molecular FormulaC21H17ClF3N3O5
Molecular Weight483.83 g/mol
Exact Mass483.08
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1
InChIInChI=1S/C21H17ClF3N3O5/c1-11(19(29)27-17-8-5-14(22)9-16(17)21(23,24)25)32-20(30)13-3-6-15(7-4-13)31-10-18-26-12(2)33-28-18/h3-9,11H,10H2,1-2H3,(H,27,29)
InChIKeyNNJSSOWIBZQOIM-UHFFFAOYSA-N
XLogP4.81
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497216
[(2R)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42393276
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55475355
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692322
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42392819
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55499810
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 2202420
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692355
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786
(5-chloro-2-methoxyphenyl)methyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42396516
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 55497297) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The InChIKey is NNJSSOWIBZQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O5/c1-11(19(29)27-17-8-5-14(22)9-16(17)21(23,24)25)32-20(30)13-3-6-15(7-4-13)31-10-18-26-12(2)33-28-18/h3-9,11H,10H2,1-2H3,(H,27,29).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 483.83 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 55497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).